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BDBM50269539

E3L050500
Internal ID: BDB050500
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050500/BDB050500.sdf
Basic Properties
Compound ID
E3L050500
Internal ID
BDB050500
Molecular formula
C21H19Cl2N3O4S3
Molecular weight
544.507000
Exact mass
542.991474
XLogP
4.1897
TPSA
104.3700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 33300.00000000 nM
1 activity record(s) imported
InChIKey
KMUXJCLWYBAQEW-UHFFFAOYSA-N
SMILES
O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Aliases
BDBM50269539 (preferred) 1-(4-Chlorophenyl)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea (source_name) BDBM50269539 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50269539 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269539 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID44565168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050500/BDB050500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050500/BDB050500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050500/BDB050500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050500/BDB050500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050500/BDB050500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269539 IC50 33300 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1